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Akademický článek
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Autor:
Alexander C. Saladino, Sarah C. Larsen
Publikováno v:
Catalysis Today. 105:122-133
Transition metal and ligand hyperfine coupling constants for paramagnetic vanadium and copper model complexes have been calculated using DFT methods that are available in commercial software packages. Variations in EPR parameters with ligand identity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80e47eaf4c149162cef2f9d8dba119f9
https://doi.org/10.1016/j.cattod.2005.04.018
https://doi.org/10.1016/j.cattod.2005.04.018
Publikováno v:
Biophysical Journal. 88:1009-1017
A three-dimensional model of the transmembrane domain of a neuronal-type nicotinic acetylcholine receptor (nAChR), (alpha4)2(beta2)3, was constructed from a homology structure of the muscle-type nAChR recently determined by cryo-electron microscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3974a25428068f96e3c346e3e425e32b
https://doi.org/10.1529/biophysj.104.053421
https://doi.org/10.1529/biophysj.104.053421
Autor:
Pei Tang, Alexander C. Saladino
Publikováno v:
The Journal of Physical Chemistry A. 108:10560-10564
The structures and the Lennard-Jones (LJ) parameters of anesthetic 1-chloro-1,2,2-trifluorocyclobutane (F3) and nonimmobilizer 1,2-dichlorohexafluorocyclobutane (F6) were optimized by using ab initio calculations in conjunction with liquid and gas ph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a87719d534de735ec71282a919e52efa
https://doi.org/10.1021/jp046662i
https://doi.org/10.1021/jp046662i
Publikováno v:
The Journal of Physical Chemistry A. 108:781-786
Ab initio and empirical methods were combined to optimize the partial atomic charges and Lennard-Jones parameters for two halogenated compounds, halothane (CF3CHClBr, a potent volatile anesthetic) and hexafluoroethane (CF3CF3, a nonanesthetic). Charg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ffd4adeaec7f97ff2a51354e03de4a0
https://doi.org/10.1021/jp0368482
https://doi.org/10.1021/jp0368482
Autor:
Alexander C. Saladino, Sarah C. Larsen
Publikováno v:
The Journal of Physical Chemistry A. 107:5583-5587
Relativistic density functional theory (DFT) calculations of transition metal hyperfine interaction (A) tensors have been completed for a series of Cu2+ complexes including Cu(Quin)2, Cu(Acac)2, Cu(l-AlaO)2, and [Cu(Ox)2]2-. The A tensors were calcul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43e624f000a65ae86d7ef5645cc1be80
https://doi.org/10.1021/jp022671k
https://doi.org/10.1021/jp022671k
Autor:
Alexander C. Saladino, Sarah C. Larsen
Publikováno v:
The Journal of Physical Chemistry A. 107:4735-4740
Relativistic density functional theory (DFT) calculations of nitrogen hyperfine and quadrupole coupling constants were conducted for a series of oxovanadium complexes with axial and equatorial nitrogen ligands. The computational results qualitatively
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0fb84c18d06d1824f2699a4c2c95d14
https://doi.org/10.1021/jp030051t
https://doi.org/10.1021/jp030051t
Autor:
Alexander C. Saladino, Sarah C. Larsen
Publikováno v:
The Journal of Physical Chemistry A. 107:1872-1878
Density functional theory calculations of electron paramagnetic resonance (EPR) parameters, such as electronic g tensors and metal hyperfine interaction (A) tensors, have been completed for a series of VO2+ complexes. g tensors were calculated with t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8d56f7ffbaa6ad809d59809a378ce01
https://doi.org/10.1021/jp022297o
https://doi.org/10.1021/jp022297o